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The CP2K Program Package Made Simple
Article
Iannuzzi, Marcella
, Wilhelm, Jan
, Stein, Frederick
, Bussy, Augustin, Elgabarty, Hossam, Golze, Dorothea
, Hehn, Anna-Sophia
, Graml, Maximilian
, Marek, Stepan
, Gökmen, Beliz Sertcan, Schran, Christoph
, Forbert, Harald, Khaliullin, Rustam Z.
, Kozhevnikov, Anton, Taillefumier, Mathieu, Meli, Rocco
, Rybkin, Vladimir V.
, Brehm, Martin, Schade, Robert, Schütt, Ole
, Pototschnig, Johann V.
, Mirhosseini, Hossein, Knüpfer, Andreas, Marx, Dominik
, Krack, Matthias
, Hutter, Jürg and Kühne, Thomas D.
(2026)
The CP2K Program Package Made Simple.
The Journal of Physical Chemistry B 130 (4), pp. 1237-1310.
DOI to cite this document: 10.5283/epub.78538
Abstract
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K’s ...
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric crystalline solids, disordered amorphous glasses, and weakly interacting soft-matter systems in the liquid state and in solution. This review highlights CP2K’s capabilities for computing both static and dynamical properties using quantum-mechanical and classical simulation methods. In contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103 (2020)], the focus here is on the practical usage and applications of CP2K, with underlying theoretical concepts introduced only as needed.
Involved Institutions
Details
| Item type | Article | ||||||
| Journal or Publication Title | The Journal of Physical Chemistry B | ||||||
| Publisher | American Chemical Society (ACS) | ||||||
| Open Access Type | CC-License | ||||||
| Volume | 130 | ||||||
| Number of Issue or Book Chapter | 4 | ||||||
| Page Range | pp. 1237-1310 | ||||||
| Date | 15 January 2026 | ||||||
| Date of publication | 03 Feb 2026 06:43 | ||||||
| Institutions | Physics > Institute of Theroretical Physics Regensburg Center for UltrafastNanoscopy (RUN) | ||||||
| Projects |
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(503985532)
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(314695032)
Funded by:
Deutsche Forschungsgemeinschaft (DFG)
(UNSPECIFIED)
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| Identification Number |
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| Keywords | CP2K, input structure, molecular dynamics, ab-initio electronic structure | ||||||
| Dewey Decimal Classification | 500 Science > 530 Physics | ||||||
| Status | Published | ||||||
| Refereed | Yes, this version has been refereed | ||||||
| Created at the University of Regensburg | Partially | ||||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-785387 | ||||||
| Item ID | 78538 |
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